Molecular Surface Computation
[Molecular Structure]

Collaboration diagram for Molecular Surface Computation:

Classes
class	BALL::GraphEdge< Vertex, Edge, Face >
	Generic GraphEdge Class. More...
class	BALL::GraphFace< Vertex, Edge, Face >
	Generic GraphFace Class. More...
class	BALL::GraphTriangle< Vertex, Edge, Face >
	Generic GraphTriangle Class. More...
class	BALL::GraphVertex< Vertex, Edge, Face >
	Generic GraphVertex Class. More...
class	BALL::ReducedSurface
	Generic ReducedSurface Class. More...
class	BALL::RSComputer
	Generic RSComputer Class. More...
class	BALL::RSEdge
	Generic RSEdge Class. More...
class	BALL::RSFace
	Generic RSFace Class. More...
class	BALL::RSVertex
	Generic RSVertex Class. More...
class	BALL::SASEdge
	Generic SASEdge Class. More...
class	BALL::SASFace
	Generic SASFace Class. More...
class	BALL::SASVertex
	Generic SASVertex Class. More...
class	BALL::SESEdge
	Generic SESEdge Class. More...
class	BALL::SESFace
	Generic SESFace Class. More...
class	BALL::SESVertex
	Generic SESVertex Class. More...
class	BALL::SolventAccessibleSurface
	Generic SolventAccessibleSurface Class. More...
class	BALL::SolventExcludedSurface
	Generic SolventExcludedSurface Class. More...
class	BALL::SESComputer
	Generic SESComputer Class. More...
class	BALL::SESSingularityCleaner
	Generic SESComputer Class. More...
class	BALL::SurfaceProcessor
	SurfaceProcessor. More...
class	BALL::Triangle
	Generic TriangleEdge Class. More...
class	BALL::TriangleEdge
	Generic TriangleEdge Class. More...
class	BALL::TrianglePoint
	Generic TriangleEdge Class. More...
class	BALL::TriangulatedSAS
	Generic TriangulatedSAS Class. More...
class	BALL::SASTriangulator
	Generic SASTriangulator Class. More...
class	BALL::TriangulatedSES
	Generic TriangulatedSES Class. More...
class	BALL::SESTriangulator
	Generic SESTriangulator Class. More...
class	BALL::TriangulatedSurface
	Generic TriangulatedSurface Class. More...
class	BALL::TriangulatedSphere
	Generic TriangulatedSphere Class. More...
Functions
BALL_EXPORT float	BALL::calculateSESAtomAreas (const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
	Calculate the solvent excluded surface area analytically.
BALL_EXPORT float	BALL::calculateSESArea (const AtomContainer &fragment, float probe_radius=1.5)
	Calculate the solvent excluded surface area analytically.
BALL_EXPORT float	BALL::calculateSESVolume (const AtomContainer &fragment, float probe_radius=1.5)
	Calculate the solvent excluded volume analytically.

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Function Documentation

BALL_EXPORT float BALL::calculateSESArea	(	const AtomContainer &	fragment,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded surface area analytically.

This method uses the algorithm by Michael L. Connolly. ?????

Parameters:

	fragment	the kernel object containing the atoms
	probe_radius	the probe radius used for the SAS

Returns:

the SES area in

BALL_EXPORT float BALL::calculateSESAtomAreas	(	const AtomContainer &	fragment,
		HashMap< const Atom *, float > &	atom_areas,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded surface area analytically.

This method uses the algorithm by Michael L. Connolly. ?????

Parameters:

	fragment	the kernel object containing the atoms
	probe_radius	the probe radius used for the SAS
	atom_areas

Returns:

the SES area in

BALL_EXPORT float BALL::calculateSESVolume	(	const AtomContainer &	fragment,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded volume analytically.

This method uses the algorithm by Michael L. Connolly. ?????

Parameters:

	fragment	the kernel object containing the atoms
	probe_radius	the probe radius used for the SAS

Returns:

the volume in